9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one

C26H28ClFN4O5 — CID 70025721

IUPAC9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCC2(CC1)COCC(=O)O2
InChIInChI=1S/C26H28ClFN4O5/c1-34-22-13-21-18(25(30-16-29-21)31-17-3-4-20(28)19(27)11-17)12-23(22)36-10-2-7-32-8-5-26(6-9-32)15-35-14-24(33)37-26/h3-4,11-13,16H,2,5-10,14-15H2,1H3,(H,29,30,31)
InChIKeyWPOBQWSRIDKGRH-UHFFFAOYSA-N
MW530.98 g/mol
LogP4.35
Rot. Bonds8

About 9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one

9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one (PubChem CID 70025721) has the molecular formula C26H28ClFN4O5 and a molecular weight of 530.98 g/mol. Its IUPAC name is 9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one
PubChem CID70025721
Molecular FormulaC26H28ClFN4O5
Molecular Weight530.98 g/mol
Exact Mass530.17
IUPAC Name9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCC2(CC1)COCC(=O)O2
InChIInChI=1S/C26H28ClFN4O5/c1-34-22-13-21-18(25(30-16-29-21)31-17-3-4-20(28)19(27)11-17)12-23(22)36-10-2-7-32-8-5-26(6-9-32)15-35-14-24(33)37-26/h3-4,11-13,16H,2,5-10,14-15H2,1H3,(H,29,30,31)
InChIKeyWPOBQWSRIDKGRH-UHFFFAOYSA-N
XLogP4.35
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.98
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-5-oxa-2-azaspiro[3.4]octan-6-one
CID 71616751
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-oxazepan-7-one
CID 123993627
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
CID 71616518
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-2-one
CID 118714999
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447
9-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopropylmethoxy)quinazolin-7-yl]oxyethyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one
CID 70025720
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
CID 174485764
9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one
CID 90732012

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one (CID 70025721) is 9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCC2(CC1)COCC(=O)O2.
What is the InChIKey of 9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one?
The InChIKey is WPOBQWSRIDKGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O5/c1-34-22-13-21-18(25(30-16-29-21)31-17-3-4-20(28)19(27)11-17)12-23(22)36-10-2-7-32-8-5-26(6-9-32)15-35-14-24(33)37-26/h3-4,11-13,16H,2,5-10,14-15H2,1H3,(H,29,30,31).
What are the key properties of 9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one?
9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one has a molecular weight of 530.98 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-dioxa-9-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 70025721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).